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 2gc7_1_F DATA FIRST_RESID 7 DATA SEQUENCE TDPRAKWVPQ DNDIQAcDYW RHcSIDGNIc DcSGGSLTNc PPGTKLATAS DATA SEQUENCE XVAScYNPTD GQSYLIAYRD ccGYNVSGRc PcLNTEGELP VYRPEFANDI DATA SEQUENCE IWcFGAEDDA MTYHcTISPI VGKAS 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.722 174.700 0.037 0.000 1.109 7 T CA 0.000 62.119 62.100 0.031 0.000 1.349 7 T CB 0.000 68.890 68.868 0.037 0.000 0.612 8 D N 4.008 124.430 120.400 0.036 0.000 2.358 8 D HA 0.161 4.799 4.640 -0.003 0.000 0.258 8 D C -0.707 175.625 176.300 0.054 0.000 1.223 8 D CA -1.611 52.413 54.000 0.039 0.000 0.886 8 D CB 1.443 42.263 40.800 0.033 0.000 1.120 8 D HN 0.312 nan 8.370 nan 0.000 0.482 9 P HA -0.059 nan 4.420 nan 0.000 0.223 9 P C 0.938 178.278 177.300 0.067 0.000 1.151 9 P CA 0.539 63.679 63.100 0.066 0.000 0.787 9 P CB 0.454 32.183 31.700 0.049 0.000 0.788 10 R N -0.293 120.238 120.500 0.051 0.000 2.275 10 R HA 0.265 4.603 4.340 -0.003 0.000 0.199 10 R C 1.212 177.545 176.300 0.055 0.000 0.989 10 R CA -0.012 56.115 56.100 0.045 0.000 1.016 10 R CB -0.143 30.176 30.300 0.031 0.000 0.918 10 R HN 0.148 nan 8.270 nan 0.000 0.473 11 A N 1.767 124.625 122.820 0.063 0.000 2.366 11 A HA 0.082 4.401 4.320 -0.003 0.000 0.249 11 A C -0.113 177.528 177.584 0.096 0.000 1.084 11 A CA -0.338 51.737 52.037 0.064 0.000 0.794 11 A CB 0.251 19.283 19.000 0.053 0.000 1.034 11 A HN 0.145 nan 8.150 nan 0.000 0.491 12 K N 0.689 121.140 120.400 0.085 0.000 2.511 12 K HA -0.056 4.262 4.320 -0.003 0.000 0.280 12 K C -0.579 176.128 176.600 0.179 0.000 1.008 12 K CA 0.076 56.434 56.287 0.118 0.000 1.050 12 K CB 0.230 32.776 32.500 0.075 0.000 0.889 12 K HN 0.632 nan 8.250 nan 0.000 0.484 13 W N 4.997 126.314 121.300 0.029 0.000 2.251 13 W HA 0.163 4.821 4.660 -0.002 0.000 0.327 13 W C -1.021 175.533 176.519 0.058 0.000 1.361 13 W CA -0.176 57.197 57.345 0.048 0.000 1.234 13 W CB 0.568 30.061 29.460 0.056 0.000 1.212 13 W HN 0.166 nan 8.180 nan 0.000 0.557 14 V N 9.747 129.423 119.914 -0.396 0.000 2.349 14 V HA 0.286 4.404 4.120 -0.003 0.000 0.284 14 V C -1.589 174.076 176.094 -0.715 0.000 1.014 14 V CA -1.889 60.185 62.300 -0.376 0.000 0.826 14 V CB 1.073 32.781 31.823 -0.192 0.000 1.009 14 V HN 0.459 nan 8.190 nan 0.000 0.431 15 P HA 0.406 nan 4.420 nan 0.000 0.274 15 P C -1.269 175.892 177.300 -0.233 0.000 1.231 15 P CA -0.370 62.364 63.100 -0.611 0.000 0.790 15 P CB 1.384 32.938 31.700 -0.243 0.000 0.951 16 Q N 0.037 119.766 119.800 -0.119 0.000 2.484 16 Q HA 0.581 4.920 4.340 -0.003 0.000 0.285 16 Q C -1.183 174.904 176.000 0.145 0.000 1.097 16 Q CA -0.598 55.207 55.803 0.004 0.000 0.802 16 Q CB 1.028 29.777 28.738 0.019 0.000 1.444 16 Q HN 0.187 nan 8.270 nan 0.000 0.429 17 D N -0.325 120.174 120.400 0.166 0.000 2.957 17 D HA 0.246 4.885 4.640 -0.003 0.000 0.352 17 D C -0.730 175.737 176.300 0.279 0.000 1.352 17 D CA -0.082 54.109 54.000 0.319 0.000 0.831 17 D CB -0.134 40.743 40.800 0.129 0.000 1.147 17 D HN 0.684 nan 8.370 nan 0.000 0.467 18 N N -1.070 117.776 118.700 0.242 0.000 2.113 18 N HA 0.149 4.887 4.740 -0.003 0.000 0.223 18 N C -0.760 174.794 175.510 0.073 0.000 1.310 18 N CA -0.389 52.738 53.050 0.129 0.000 0.896 18 N CB 0.764 39.297 38.487 0.076 0.000 1.097 18 N HN -0.052 nan 8.380 nan 0.000 0.507 19 D N 0.707 121.153 120.400 0.076 0.000 2.470 19 D HA 0.139 4.778 4.640 -0.003 0.000 0.233 19 D C 0.520 176.720 176.300 -0.166 0.000 1.372 19 D CA -0.597 53.384 54.000 -0.031 0.000 0.994 19 D CB 1.221 42.035 40.800 0.024 0.000 1.377 19 D HN 0.197 nan 8.370 nan 0.000 0.586 20 I N 0.404 120.715 120.570 -0.431 0.000 3.111 20 I HA 0.018 4.186 4.170 -0.003 0.000 0.272 20 I C 1.036 177.104 176.117 -0.082 0.000 1.268 20 I CA 0.572 61.472 61.300 -0.666 0.000 1.467 20 I CB 0.094 37.663 38.000 -0.719 0.000 1.087 20 I HN 0.199 nan 8.210 nan 0.000 0.467 21 Q N 1.681 121.462 119.800 -0.031 0.000 2.360 21 Q HA 0.369 4.707 4.340 -0.003 0.000 0.202 21 Q C 0.636 176.688 176.000 0.086 0.000 0.915 21 Q CA 0.040 55.864 55.803 0.035 0.000 0.943 21 Q CB 0.509 29.249 28.738 0.002 0.000 1.064 21 Q HN 0.683 nan 8.270 nan 0.000 0.511 22 A N -0.399 122.503 122.820 0.137 0.000 2.312 22 A HA 0.194 4.512 4.320 -0.003 0.000 0.328 22 A C 0.743 178.503 177.584 0.295 0.000 1.158 22 A CA -0.641 51.497 52.037 0.169 0.000 0.821 22 A CB 0.844 19.927 19.000 0.140 0.000 1.170 22 A HN 0.374 nan 8.150 nan 0.000 0.490 23 c N 0.724 119.479 118.600 0.257 0.000 2.449 23 c HA -0.040 4.528 4.570 -0.003 0.000 0.283 23 c C 1.395 175.810 174.090 0.541 0.000 1.453 23 c CA 1.105 57.641 56.329 0.345 0.000 1.779 23 c CB -1.365 41.290 42.510 0.242 0.000 1.779 23 c HN 0.897 nan 8.230 nan 0.000 0.546 24 D N -1.413 119.223 120.400 0.393 0.000 2.342 24 D HA -0.012 4.626 4.640 -0.003 0.000 0.221 24 D C 0.266 176.662 176.300 0.160 0.000 1.101 24 D CA -0.445 53.689 54.000 0.223 0.000 0.837 24 D CB -0.713 40.009 40.800 -0.129 0.000 0.938 24 D HN 0.483 nan 8.370 nan 0.000 0.508 25 Y N 2.594 123.022 120.300 0.213 0.000 2.526 25 Y HA 0.039 4.587 4.550 -0.003 0.000 0.330 25 Y C 1.763 177.736 175.900 0.122 0.000 1.156 25 Y CA -1.107 57.021 58.100 0.047 0.000 1.419 25 Y CB 0.546 38.910 38.460 -0.161 0.000 1.250 25 Y HN 0.158 nan 8.280 nan 0.000 0.540 26 W N 6.156 127.120 121.300 -0.560 0.000 2.325 26 W HA -0.237 4.422 4.660 -0.002 0.000 0.299 26 W C 0.722 177.164 176.519 -0.128 0.000 1.215 26 W CA 1.752 58.944 57.345 -0.255 0.000 1.244 26 W CB -0.500 28.760 29.460 -0.333 0.000 1.140 26 W HN 0.619 nan 8.180 nan 0.000 0.523 27 R N -0.073 119.550 120.500 -1.462 0.000 2.280 27 R HA -0.074 4.265 4.340 -0.003 0.000 0.207 27 R C 1.059 177.293 176.300 -0.111 0.000 1.043 27 R CA 0.808 56.308 56.100 -1.000 0.000 1.006 27 R CB -0.467 29.165 30.300 -1.114 0.000 0.885 27 R HN 0.273 nan 8.270 nan 0.000 0.467 28 H N -0.354 118.800 119.070 0.140 0.000 2.567 28 H HA 0.038 4.592 4.556 -0.002 0.000 0.294 28 H C 1.848 177.173 175.328 -0.005 0.000 1.050 28 H CA -0.603 55.581 56.048 0.227 0.000 1.168 28 H CB -0.523 29.399 29.762 0.266 0.000 1.422 28 H HN 0.318 nan 8.280 nan 0.000 0.562 29 c N -1.018 117.604 118.600 0.037 0.000 2.409 29 c HA 0.024 4.593 4.570 -0.003 0.000 0.288 29 c C 1.709 175.542 174.090 -0.428 0.000 1.395 29 c CA 0.759 56.766 56.329 -0.536 0.000 1.792 29 c CB -0.636 41.776 42.510 -0.163 0.000 1.847 29 c HN 0.410 nan 8.230 nan 0.000 0.534 30 S N -0.740 114.785 115.700 -0.292 0.000 3.025 30 S HA 0.418 4.886 4.470 -0.003 0.000 0.251 30 S C -0.179 173.850 174.600 -0.951 0.000 0.954 30 S CA -0.530 57.370 58.200 -0.499 0.000 1.092 30 S CB -0.461 62.581 63.200 -0.262 0.000 1.079 30 S HN 0.614 nan 8.310 nan 0.000 0.543 31 I N 1.932 122.083 120.570 -0.699 0.000 2.581 31 I HA 0.396 4.564 4.170 -0.003 0.000 0.288 31 I C -0.827 175.100 176.117 -0.317 0.000 1.047 31 I CA 0.028 61.001 61.300 -0.544 0.000 1.374 31 I CB 0.845 38.736 38.000 -0.182 0.000 1.423 31 I HN 0.183 nan 8.210 nan 0.000 0.549 32 D N 5.072 125.335 120.400 -0.229 0.000 2.476 32 D HA 0.614 5.252 4.640 -0.003 0.000 0.251 32 D C -0.194 175.987 176.300 -0.199 0.000 1.291 32 D CA 0.544 54.427 54.000 -0.194 0.000 0.939 32 D CB 1.235 41.918 40.800 -0.195 0.000 1.221 32 D HN 0.850 nan 8.370 nan 0.000 0.567 33 G N 3.750 112.455 108.800 -0.159 0.000 2.055 33 G HA2 -0.054 3.904 3.960 -0.003 0.000 0.160 33 G HA3 -0.054 3.904 3.960 -0.003 0.000 0.160 33 G C -1.088 173.838 174.900 0.045 0.000 1.087 33 G CA -0.667 44.361 45.100 -0.120 0.000 1.269 33 G HN 0.541 nan 8.290 nan 0.000 0.461 34 N N 0.001 118.806 118.700 0.175 0.000 2.242 34 N HA 0.526 5.264 4.740 -0.003 0.000 0.292 34 N C -0.932 174.557 175.510 -0.035 0.000 1.125 34 N CA -0.631 52.438 53.050 0.032 0.000 0.783 34 N CB 2.539 41.024 38.487 -0.004 0.000 1.558 34 N HN 0.416 nan 8.380 nan 0.000 0.472 35 I N 1.476 121.990 120.570 -0.092 0.000 2.436 35 I HA 0.031 4.199 4.170 -0.003 0.000 0.289 35 I C 1.532 177.599 176.117 -0.084 0.000 1.083 35 I CA -0.393 60.835 61.300 -0.120 0.000 1.372 35 I CB 0.372 38.289 38.000 -0.138 0.000 1.408 35 I HN 0.610 nan 8.210 nan 0.000 0.516 36 c N 3.764 122.324 118.600 -0.067 0.000 2.410 36 c HA -0.186 4.383 4.570 -0.003 0.000 0.281 36 c C 2.289 176.357 174.090 -0.037 0.000 1.318 36 c CA 1.089 57.382 56.329 -0.061 0.000 1.776 36 c CB -1.051 41.438 42.510 -0.035 0.000 1.942 36 c HN 0.885 nan 8.230 nan 0.000 0.508 37 D N -0.549 119.835 120.400 -0.028 0.000 2.309 37 D HA -0.107 4.531 4.640 -0.003 0.000 0.212 37 D C 1.585 177.871 176.300 -0.023 0.000 0.968 37 D CA 0.944 54.929 54.000 -0.024 0.000 0.882 37 D CB -0.124 40.660 40.800 -0.027 0.000 0.918 37 D HN 0.502 nan 8.370 nan 0.000 0.503 38 c N -0.226 118.357 118.600 -0.028 0.000 2.626 38 c HA 0.234 4.802 4.570 -0.003 0.000 0.266 38 c C 1.531 175.615 174.090 -0.011 0.000 1.317 38 c CA 0.449 56.766 56.329 -0.021 0.000 1.716 38 c CB -1.223 41.272 42.510 -0.026 0.000 1.819 38 c HN 0.409 nan 8.230 nan 0.000 0.578 39 S N -1.171 114.527 115.700 -0.003 0.000 2.941 39 S HA 0.488 4.956 4.470 -0.003 0.000 0.251 39 S C 0.885 175.515 174.600 0.050 0.000 1.029 39 S CA 0.608 58.835 58.200 0.046 0.000 1.062 39 S CB 0.083 63.338 63.200 0.092 0.000 0.977 39 S HN 0.835 nan 8.310 nan 0.000 0.552 40 G N -0.081 108.726 108.800 0.012 0.000 2.201 40 G HA2 -0.061 3.898 3.960 -0.003 0.000 0.212 40 G HA3 -0.061 3.898 3.960 -0.003 0.000 0.212 40 G C 0.575 175.463 174.900 -0.020 0.000 0.994 40 G CA -0.113 44.984 45.100 -0.005 0.000 0.644 40 G HN 1.082 nan 8.290 nan 0.000 0.508 41 G N -0.174 108.614 108.800 -0.018 0.000 2.630 41 G HA2 0.853 4.811 3.960 -0.003 0.000 0.223 41 G HA3 0.853 4.811 3.960 -0.003 0.000 0.223 41 G C 0.426 175.312 174.900 -0.023 0.000 1.434 41 G CA 0.959 46.043 45.100 -0.027 0.000 1.057 41 G HN 1.731 nan 8.290 nan 0.000 0.570 42 S N -2.207 113.480 115.700 -0.022 0.000 2.840 42 S HA 0.387 4.855 4.470 -0.003 0.000 0.307 42 S C 0.927 175.517 174.600 -0.016 0.000 1.180 42 S CA -0.087 58.099 58.200 -0.023 0.000 0.846 42 S CB 1.020 64.205 63.200 -0.024 0.000 1.233 42 S HN 0.775 nan 8.310 nan 0.000 0.548 43 L N 1.338 122.547 121.223 -0.022 0.000 2.079 43 L HA 0.057 4.395 4.340 -0.003 0.000 0.210 43 L C 2.032 178.907 176.870 0.007 0.000 1.081 43 L CA 2.910 57.747 54.840 -0.005 0.000 0.752 43 L CB -0.892 41.144 42.059 -0.038 0.000 0.896 43 L HN 1.077 nan 8.230 nan 0.000 0.433 44 T N -4.556 109.991 114.554 -0.011 0.000 3.091 44 T HA 0.327 4.675 4.350 -0.003 0.000 0.277 44 T C 0.310 175.000 174.700 -0.016 0.000 0.996 44 T CA -0.444 61.646 62.100 -0.016 0.000 0.897 44 T CB -0.616 68.236 68.868 -0.026 0.000 1.109 44 T HN 0.325 nan 8.240 nan 0.000 0.534 45 N N -0.247 118.443 118.700 -0.017 0.000 2.240 45 N HA 0.604 5.342 4.740 -0.003 0.000 0.302 45 N C -1.125 174.369 175.510 -0.027 0.000 1.106 45 N CA -0.822 52.215 53.050 -0.022 0.000 0.778 45 N CB 1.649 40.121 38.487 -0.024 0.000 1.431 45 N HN 0.133 nan 8.380 nan 0.000 0.479 46 c N 1.626 120.204 118.600 -0.037 0.000 2.534 46 c HA 0.422 4.990 4.570 -0.003 0.000 0.385 46 c C -1.841 172.204 174.090 -0.075 0.000 1.264 46 c CA -0.855 55.442 56.329 -0.054 0.000 2.342 46 c CB 0.073 42.542 42.510 -0.068 0.000 2.564 46 c HN 0.581 nan 8.230 nan 0.000 0.603 47 P HA 0.247 nan 4.420 nan 0.000 0.272 47 P C -2.579 174.608 177.300 -0.188 0.000 1.230 47 P CA -0.833 62.192 63.100 -0.126 0.000 0.788 47 P CB -0.236 31.387 31.700 -0.127 0.000 0.949 48 P HA 0.074 nan 4.420 nan 0.000 0.266 48 P C 0.989 178.168 177.300 -0.201 0.000 1.195 48 P CA 1.184 64.208 63.100 -0.127 0.000 0.768 48 P CB 0.071 31.731 31.700 -0.067 0.000 0.838 49 G N 1.196 109.916 108.800 -0.134 0.000 2.253 49 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.251 49 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.251 49 G C 0.460 175.256 174.900 -0.173 0.000 0.998 49 G CA 0.498 45.551 45.100 -0.078 0.000 0.621 49 G HN 0.831 nan 8.290 nan 0.000 0.524 50 T N -1.031 113.281 114.554 -0.403 0.000 2.847 50 T HA 0.691 5.039 4.350 -0.003 0.000 0.279 50 T C -0.214 174.400 174.700 -0.143 0.000 0.984 50 T CA -0.380 61.502 62.100 -0.363 0.000 0.988 50 T CB 2.040 70.615 68.868 -0.490 0.000 1.040 50 T HN 0.177 nan 8.240 nan 0.000 0.528 51 K N 1.320 121.670 120.400 -0.083 0.000 2.244 51 K HA 0.475 4.793 4.320 -0.003 0.000 0.260 51 K C -0.859 175.724 176.600 -0.029 0.000 0.951 51 K CA -0.971 55.294 56.287 -0.036 0.000 0.826 51 K CB 1.811 34.309 32.500 -0.005 0.000 1.108 51 K HN 0.608 nan 8.250 nan 0.000 0.433 52 L N 2.512 123.725 121.223 -0.017 0.000 2.313 52 L HA 0.339 4.677 4.340 -0.003 0.000 0.282 52 L C -0.118 176.767 176.870 0.025 0.000 1.092 52 L CA -0.000 54.839 54.840 -0.002 0.000 0.831 52 L CB 0.588 42.644 42.059 -0.006 0.000 1.159 52 L HN 0.774 nan 8.230 nan 0.000 0.442 53 A N 3.236 126.083 122.820 0.045 0.000 2.332 53 A HA 0.480 4.798 4.320 -0.003 0.000 0.258 53 A C 1.090 178.721 177.584 0.078 0.000 1.087 53 A CA 0.300 52.386 52.037 0.082 0.000 0.802 53 A CB 0.182 19.255 19.000 0.123 0.000 1.042 53 A HN 0.945 nan 8.150 nan 0.000 0.489 54 T N -1.470 113.143 114.554 0.099 0.000 3.034 54 T HA 0.476 4.824 4.350 -0.003 0.000 0.248 54 T C 0.785 175.523 174.700 0.063 0.000 1.040 54 T CA 0.705 62.846 62.100 0.067 0.000 1.107 54 T CB -0.256 68.648 68.868 0.061 0.000 0.932 54 T HN 1.230 nan 8.240 nan 0.000 0.474 55 A N 1.523 124.423 122.820 0.132 0.000 2.295 55 A HA 0.827 5.145 4.320 -0.003 0.000 0.318 55 A C 0.316 177.923 177.584 0.039 0.000 1.134 55 A CA -0.173 51.919 52.037 0.091 0.000 0.827 55 A CB 0.907 20.046 19.000 0.231 0.000 1.136 55 A HN 1.002 nan 8.150 nan 0.000 0.493 59 A N 0.418 123.452 122.820 0.357 0.000 2.594 59 A HA 0.884 5.202 4.320 -0.003 0.000 0.296 59 A C -0.622 177.107 177.584 0.242 0.000 1.061 59 A CA 0.143 52.381 52.037 0.335 0.000 0.689 59 A CB 1.608 20.827 19.000 0.364 0.000 1.280 59 A HN 2.241 nan 8.150 nan 0.000 0.406 60 S N 0.604 116.410 115.700 0.178 0.000 2.411 60 S HA 0.500 4.969 4.470 -0.003 0.000 0.294 60 S C -0.328 174.407 174.600 0.224 0.000 1.115 60 S CA -0.325 57.981 58.200 0.176 0.000 1.071 60 S CB -0.788 62.477 63.200 0.108 0.000 0.967 60 S HN 0.854 nan 8.310 nan 0.000 0.488 61 c N 5.608 124.403 118.600 0.324 0.000 2.355 61 c HA 0.428 4.996 4.570 -0.003 0.000 0.332 61 c C -0.250 174.164 174.090 0.541 0.000 1.255 61 c CA -0.986 55.611 56.329 0.446 0.000 1.792 61 c CB -0.276 42.518 42.510 0.473 0.000 2.300 61 c HN 0.890 nan 8.230 nan 0.000 0.515 62 Y N 3.609 124.113 120.300 0.340 0.000 2.359 62 Y HA 0.269 4.817 4.550 -0.003 0.000 0.334 62 Y C 0.375 176.294 175.900 0.032 0.000 1.058 62 Y CA 0.202 58.400 58.100 0.163 0.000 1.244 62 Y CB 0.223 38.749 38.460 0.111 0.000 1.187 62 Y HN 0.733 nan 8.280 nan 0.000 0.510 63 N N 8.877 127.030 118.700 -0.911 0.000 2.462 63 N HA 0.238 4.976 4.740 -0.003 0.000 0.242 63 N C -2.070 172.665 175.510 -1.290 0.000 1.010 63 N CA -2.553 49.613 53.050 -1.474 0.000 0.939 63 N CB 1.383 38.885 38.487 -1.642 0.000 1.127 63 N HN 0.431 nan 8.380 nan 0.000 0.509 64 P HA -0.074 nan 4.420 nan 0.000 0.222 64 P C 0.867 177.935 177.300 -0.386 0.000 1.147 64 P CA 1.015 63.795 63.100 -0.533 0.000 0.790 64 P CB 0.444 32.021 31.700 -0.204 0.000 0.780 65 T N 0.947 115.236 114.554 -0.443 0.000 2.732 65 T HA -0.098 4.250 4.350 -0.003 0.000 0.261 65 T C 1.164 175.725 174.700 -0.232 0.000 1.040 65 T CA 2.033 63.966 62.100 -0.278 0.000 1.145 65 T CB -0.583 68.135 68.868 -0.252 0.000 0.866 65 T HN 0.345 nan 8.240 nan 0.000 0.427 66 D N -0.505 119.722 120.400 -0.288 0.000 2.398 66 D HA 0.263 4.901 4.640 -0.003 0.000 0.210 66 D C 1.343 177.531 176.300 -0.185 0.000 1.094 66 D CA 0.525 54.419 54.000 -0.178 0.000 0.839 66 D CB -0.555 40.183 40.800 -0.104 0.000 0.963 66 D HN 0.396 nan 8.370 nan 0.000 0.506 67 G N 0.164 108.774 108.800 -0.315 0.000 2.168 67 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.257 67 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.257 67 G C 0.044 174.857 174.900 -0.146 0.000 0.997 67 G CA 0.274 45.242 45.100 -0.220 0.000 0.708 67 G HN 0.391 nan 8.290 nan 0.000 0.520 68 Q N -0.178 119.463 119.800 -0.265 0.000 2.215 68 Q HA 0.660 4.999 4.340 -0.003 0.000 0.256 68 Q C -0.253 175.584 176.000 -0.272 0.000 0.972 68 Q CA -0.366 55.286 55.803 -0.252 0.000 0.889 68 Q CB 1.831 30.341 28.738 -0.379 0.000 1.281 68 Q HN 0.197 nan 8.270 nan 0.000 0.456 69 S N 1.179 116.741 115.700 -0.229 0.000 2.437 69 S HA 0.583 5.051 4.470 -0.003 0.000 0.305 69 S C -1.080 173.404 174.600 -0.193 0.000 1.109 69 S CA -0.452 57.725 58.200 -0.039 0.000 1.099 69 S CB 0.313 63.561 63.200 0.079 0.000 1.004 69 S HN 0.297 nan 8.310 nan 0.000 0.475 70 Y N 1.264 121.669 120.300 0.175 0.000 2.509 70 Y HA 0.558 5.106 4.550 -0.003 0.000 0.341 70 Y C -0.200 175.797 175.900 0.162 0.000 1.038 70 Y CA -1.160 57.048 58.100 0.181 0.000 1.089 70 Y CB 0.885 39.514 38.460 0.281 0.000 1.241 70 Y HN 0.436 nan 8.280 nan 0.000 0.468 71 L N 4.212 125.583 121.223 0.248 0.000 2.281 71 L HA 0.397 4.735 4.340 -0.003 0.000 0.285 71 L C -1.030 175.885 176.870 0.074 0.000 1.074 71 L CA -0.177 54.752 54.840 0.149 0.000 0.817 71 L CB -0.093 42.028 42.059 0.104 0.000 1.168 71 L HN 0.377 nan 8.230 nan 0.000 0.434 72 I N 4.939 125.498 120.570 -0.018 0.000 2.359 72 I HA 0.418 4.586 4.170 -0.003 0.000 0.294 72 I C 0.312 176.199 176.117 -0.382 0.000 0.987 72 I CA -0.639 60.500 61.300 -0.268 0.000 1.225 72 I CB 1.292 39.000 38.000 -0.487 0.000 1.366 72 I HN 0.676 nan 8.210 nan 0.000 0.466 73 A N 6.886 129.495 122.820 -0.351 0.000 2.280 73 A HA 0.451 4.769 4.320 -0.003 0.000 0.320 73 A C -0.916 176.489 177.584 -0.299 0.000 1.366 73 A CA -0.398 51.483 52.037 -0.260 0.000 0.938 73 A CB -0.305 18.605 19.000 -0.151 0.000 1.157 73 A HN 0.530 nan 8.150 nan 0.000 0.536 74 Y N 2.668 122.953 120.300 -0.026 0.000 2.570 74 Y HA 0.169 4.717 4.550 -0.004 0.000 0.336 74 Y C 0.991 176.926 175.900 0.057 0.000 1.284 74 Y CA 0.230 58.348 58.100 0.031 0.000 1.761 74 Y CB -0.239 38.263 38.460 0.070 0.000 1.724 74 Y HN 0.575 nan 8.280 nan 0.000 0.455 75 R N 1.413 121.986 120.500 0.121 0.000 2.390 75 R HA 0.179 4.517 4.340 -0.003 0.000 0.291 75 R C -0.574 175.825 176.300 0.165 0.000 1.070 75 R CA -0.589 55.588 56.100 0.128 0.000 1.014 75 R CB 0.641 30.973 30.300 0.054 0.000 1.007 75 R HN 0.371 nan 8.270 nan 0.000 0.466 76 D N 1.247 121.766 120.400 0.198 0.000 2.253 76 D HA 0.182 4.820 4.640 -0.003 0.000 0.249 76 D C -0.373 175.946 176.300 0.033 0.000 1.049 76 D CA -0.339 53.749 54.000 0.146 0.000 0.929 76 D CB 1.315 42.257 40.800 0.237 0.000 1.176 76 D HN 0.425 nan 8.370 nan 0.000 0.437 77 c N 1.696 120.259 118.600 -0.062 0.000 2.295 77 c HA 0.560 5.129 4.570 -0.003 0.000 0.331 77 c C 0.471 174.502 174.090 -0.098 0.000 1.280 77 c CA -0.695 55.592 56.329 -0.071 0.000 1.746 77 c CB -0.448 42.021 42.510 -0.068 0.000 2.328 77 c HN 0.559 nan 8.230 nan 0.000 0.521 78 c N 0.914 119.479 118.600 -0.058 0.000 2.871 78 c HA 0.930 5.498 4.570 -0.003 0.000 0.351 78 c C 1.190 175.289 174.090 0.015 0.000 1.338 78 c CA 0.425 56.740 56.329 -0.024 0.000 1.686 78 c CB 0.697 43.203 42.510 -0.008 0.000 2.135 78 c HN 1.235 nan 8.230 nan 0.000 0.476 79 G N -0.376 108.461 108.800 0.062 0.000 2.132 79 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.234 79 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.234 79 G C -0.693 174.346 174.900 0.231 0.000 0.989 79 G CA 0.401 45.566 45.100 0.107 0.000 0.676 79 G HN 0.667 nan 8.290 nan 0.000 0.522 80 Y N -0.659 119.595 120.300 -0.077 0.000 2.588 80 Y HA 0.647 5.197 4.550 -0.000 0.000 0.343 80 Y C 0.169 176.080 175.900 0.019 0.000 1.065 80 Y CA -1.598 56.447 58.100 -0.092 0.000 1.038 80 Y CB 1.430 39.695 38.460 -0.325 0.000 1.297 80 Y HN 0.118 nan 8.280 nan 0.000 0.467 81 N N 0.323 119.108 118.700 0.143 0.000 2.444 81 N HA 0.104 4.842 4.740 -0.003 0.000 0.255 81 N C -0.756 174.912 175.510 0.263 0.000 1.255 81 N CA -0.057 53.078 53.050 0.141 0.000 0.933 81 N CB 1.056 39.580 38.487 0.062 0.000 1.143 81 N HN 0.541 nan 8.380 nan 0.000 0.453 82 V N 2.352 122.380 119.914 0.189 0.000 2.720 82 V HA -0.087 4.031 4.120 -0.003 0.000 0.307 82 V C 1.738 177.887 176.094 0.092 0.000 1.071 82 V CA 1.108 63.500 62.300 0.153 0.000 1.199 82 V CB 0.224 32.154 31.823 0.177 0.000 0.900 82 V HN 0.921 nan 8.190 nan 0.000 0.494 83 S N 4.588 120.214 115.700 -0.124 0.000 2.370 83 S HA -0.010 4.458 4.470 -0.003 0.000 0.226 83 S C 1.703 176.300 174.600 -0.005 0.000 1.033 83 S CA 1.431 59.569 58.200 -0.105 0.000 1.011 83 S CB -0.688 62.282 63.200 -0.384 0.000 0.852 83 S HN 2.612 nan 8.310 nan 0.000 0.457 84 G N 1.028 109.822 108.800 -0.011 0.000 2.179 84 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.260 84 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.260 84 G C 0.104 175.003 174.900 -0.001 0.000 0.977 84 G CA 0.245 45.350 45.100 0.009 0.000 0.641 84 G HN 0.699 nan 8.290 nan 0.000 0.533 85 R N -1.172 119.316 120.500 -0.020 0.000 2.589 85 R HA 0.560 4.899 4.340 -0.003 0.000 0.293 85 R C 0.739 177.024 176.300 -0.025 0.000 0.963 85 R CA -0.218 55.873 56.100 -0.016 0.000 0.905 85 R CB 1.292 31.584 30.300 -0.014 0.000 1.144 85 R HN 0.644 nan 8.270 nan 0.000 0.459 86 c N 2.155 120.748 118.600 -0.012 0.000 3.896 86 c HA -0.072 4.496 4.570 -0.003 0.000 0.300 86 c C -1.833 172.247 174.090 -0.017 0.000 1.322 86 c CA -0.731 55.592 56.329 -0.011 0.000 2.130 86 c CB -2.298 40.201 42.510 -0.019 0.000 1.363 86 c HN 0.651 nan 8.230 nan 0.000 0.642 87 P HA 0.530 nan 4.420 nan 0.000 0.279 87 P C -0.185 177.109 177.300 -0.010 0.000 1.239 87 P CA 0.177 63.271 63.100 -0.011 0.000 0.789 87 P CB 1.077 32.773 31.700 -0.006 0.000 0.933 88 c N 2.893 121.475 118.600 -0.029 0.000 3.170 88 c HA 0.624 5.192 4.570 -0.003 0.000 0.319 88 c C -0.846 173.207 174.090 -0.061 0.000 1.260 88 c CA -0.387 55.928 56.329 -0.023 0.000 1.374 88 c CB 1.635 44.134 42.510 -0.019 0.000 1.739 88 c HN 0.586 nan 8.230 nan 0.000 0.479 89 L N 3.969 125.157 121.223 -0.059 0.000 2.555 89 L HA 0.573 4.912 4.340 -0.003 0.000 0.264 89 L C -1.393 175.398 176.870 -0.133 0.000 0.972 89 L CA 0.087 54.864 54.840 -0.105 0.000 0.876 89 L CB 0.645 42.651 42.059 -0.088 0.000 1.216 89 L HN 0.733 nan 8.230 nan 0.000 0.415 90 N N 2.095 120.663 118.700 -0.220 0.000 2.292 90 N HA 0.718 5.456 4.740 -0.003 0.000 0.303 90 N C -0.441 174.876 175.510 -0.322 0.000 1.140 90 N CA -0.084 52.753 53.050 -0.354 0.000 0.788 90 N CB 2.279 40.397 38.487 -0.615 0.000 1.361 90 N HN 0.553 nan 8.380 nan 0.000 0.489 91 T N -2.525 111.846 114.554 -0.304 0.000 3.748 91 T HA 0.192 4.540 4.350 -0.003 0.000 0.281 91 T C -0.466 174.127 174.700 -0.179 0.000 0.977 91 T CA -0.628 61.348 62.100 -0.206 0.000 1.056 91 T CB -0.025 68.763 68.868 -0.134 0.000 1.138 91 T HN 0.141 nan 8.240 nan 0.000 0.498 92 E N 1.698 121.759 120.200 -0.231 0.000 2.292 92 E HA 0.382 4.731 4.350 -0.003 0.000 0.265 92 E C 1.433 177.977 176.600 -0.094 0.000 1.093 92 E CA 0.857 57.173 56.400 -0.139 0.000 0.922 92 E CB 0.520 30.142 29.700 -0.129 0.000 1.001 92 E HN 0.828 nan 8.360 nan 0.000 0.444 93 G N 3.335 112.077 108.800 -0.095 0.000 2.168 93 G HA2 -0.311 3.647 3.960 -0.003 0.000 0.263 93 G HA3 -0.311 3.647 3.960 -0.003 0.000 0.263 93 G C 0.329 175.140 174.900 -0.149 0.000 0.977 93 G CA 0.366 45.379 45.100 -0.145 0.000 0.659 93 G HN 0.511 nan 8.290 nan 0.000 0.533 94 E N 0.218 120.367 120.200 -0.085 0.000 2.324 94 E HA 0.393 4.742 4.350 -0.003 0.000 0.271 94 E C 0.013 176.592 176.600 -0.035 0.000 1.028 94 E CA -0.250 56.131 56.400 -0.031 0.000 0.890 94 E CB 0.392 30.065 29.700 -0.045 0.000 1.004 94 E HN 0.167 nan 8.360 nan 0.000 0.431 95 L N 6.054 127.282 121.223 0.008 0.000 2.332 95 L HA 0.467 4.805 4.340 -0.003 0.000 0.269 95 L C -2.050 174.768 176.870 -0.087 0.000 1.016 95 L CA -2.282 52.530 54.840 -0.047 0.000 0.809 95 L CB 0.716 42.762 42.059 -0.021 0.000 1.280 95 L HN 0.472 nan 8.230 nan 0.000 0.447 96 P HA -0.009 nan 4.420 nan 0.000 0.271 96 P C 0.944 178.113 177.300 -0.218 0.000 1.238 96 P CA -0.167 62.806 63.100 -0.211 0.000 0.794 96 P CB 0.522 32.061 31.700 -0.267 0.000 0.959 97 V N 1.447 121.327 119.914 -0.057 0.000 2.688 97 V HA -0.238 3.880 4.120 -0.003 0.000 0.256 97 V C 1.468 177.594 176.094 0.053 0.000 1.084 97 V CA 1.792 64.103 62.300 0.018 0.000 1.103 97 V CB -1.512 30.343 31.823 0.054 0.000 0.688 97 V HN 0.573 nan 8.190 nan 0.000 0.480 98 Y N -0.545 119.792 120.300 0.061 0.000 2.578 98 Y HA 0.352 4.900 4.550 -0.004 0.000 0.297 98 Y C 1.256 177.200 175.900 0.074 0.000 1.176 98 Y CA -0.232 57.902 58.100 0.057 0.000 1.315 98 Y CB -0.170 38.316 38.460 0.043 0.000 1.031 98 Y HN 0.045 nan 8.280 nan 0.000 0.524 99 R N 1.807 122.219 120.500 -0.147 0.000 2.738 99 R HA 0.220 4.558 4.340 -0.003 0.000 0.280 99 R C -2.235 174.083 176.300 0.029 0.000 1.456 99 R CA -1.967 54.106 56.100 -0.044 0.000 1.612 99 R CB 0.225 30.471 30.300 -0.091 0.000 1.286 99 R HN 0.202 nan 8.270 nan 0.000 0.660 100 P HA -0.242 nan 4.420 nan 0.000 0.217 100 P C 0.990 178.394 177.300 0.174 0.000 1.148 100 P CA 1.344 64.570 63.100 0.209 0.000 0.834 100 P CB 0.336 32.191 31.700 0.257 0.000 0.783 101 E N -0.138 120.010 120.200 -0.088 0.000 2.219 101 E HA -0.181 4.167 4.350 -0.003 0.000 0.198 101 E C 0.803 177.105 176.600 -0.497 0.000 0.998 101 E CA 1.199 57.356 56.400 -0.404 0.000 0.818 101 E CB -0.922 28.392 29.700 -0.644 0.000 0.741 101 E HN 0.314 nan 8.360 nan 0.000 0.477 102 F N 0.644 120.620 119.950 0.043 0.000 2.724 102 F HA 0.447 4.972 4.527 -0.003 0.000 0.310 102 F C 0.623 176.465 175.800 0.070 0.000 1.107 102 F CA -0.531 57.493 58.000 0.040 0.000 1.218 102 F CB 0.682 39.684 39.000 0.004 0.000 1.042 102 F HN -0.018 nan 8.300 nan 0.000 0.540 103 A N 1.169 124.157 122.820 0.280 0.000 2.301 103 A HA 0.386 4.705 4.320 -0.003 0.000 0.298 103 A C 0.810 178.575 177.584 0.301 0.000 1.185 103 A CA -0.440 51.732 52.037 0.224 0.000 0.830 103 A CB -0.035 19.067 19.000 0.169 0.000 1.112 103 A HN 0.560 nan 8.150 nan 0.000 0.508 104 N N 0.986 119.772 118.700 0.142 0.000 2.234 104 N HA 0.013 4.752 4.740 -0.003 0.000 0.227 104 N C -0.806 174.687 175.510 -0.028 0.000 1.151 104 N CA -0.320 52.796 53.050 0.109 0.000 0.865 104 N CB 0.501 38.987 38.487 -0.001 0.000 1.066 104 N HN 0.527 nan 8.380 nan 0.000 0.515 105 D N 0.893 121.254 120.400 -0.066 0.000 2.346 105 D HA 0.161 4.799 4.640 -0.003 0.000 0.206 105 D C 0.703 176.877 176.300 -0.211 0.000 1.001 105 D CA 0.103 54.024 54.000 -0.131 0.000 0.871 105 D CB 0.840 41.581 40.800 -0.100 0.000 0.943 105 D HN 0.385 nan 8.370 nan 0.000 0.518 106 I N 2.001 122.397 120.570 -0.290 0.000 2.634 106 I HA -0.054 4.114 4.170 -0.003 0.000 0.284 106 I C 0.532 176.261 176.117 -0.647 0.000 1.124 106 I CA -0.286 60.685 61.300 -0.548 0.000 1.417 106 I CB 1.040 38.477 38.000 -0.938 0.000 1.396 106 I HN -0.240 nan 8.210 nan 0.000 0.571 107 I N 6.075 126.335 120.570 -0.517 0.000 2.329 107 I HA -0.025 4.143 4.170 -0.003 0.000 0.295 107 I C -0.253 175.599 176.117 -0.441 0.000 1.109 107 I CA -0.132 60.961 61.300 -0.345 0.000 1.297 107 I CB -0.401 37.461 38.000 -0.230 0.000 1.433 107 I HN 0.591 nan 8.210 nan 0.000 0.509 108 W N 5.818 127.108 121.300 -0.016 0.000 1.438 108 W HA 0.186 4.845 4.660 -0.002 0.000 0.455 108 W C 0.818 177.310 176.519 -0.044 0.000 0.656 108 W CA -0.551 56.798 57.345 0.007 0.000 2.049 108 W CB 0.449 29.974 29.460 0.108 0.000 1.683 108 W HN 0.556 nan 8.180 nan 0.000 0.228 109 c N 0.661 119.209 118.600 -0.086 0.000 3.038 109 c HA 0.198 4.767 4.570 -0.003 0.000 0.279 109 c C 0.827 174.879 174.090 -0.064 0.000 1.276 109 c CA -0.677 55.607 56.329 -0.075 0.000 1.697 109 c CB -1.416 41.015 42.510 -0.133 0.000 2.032 109 c HN 0.215 nan 8.230 nan 0.000 0.636 110 F N 1.352 121.413 119.950 0.185 0.000 2.607 110 F HA 0.387 4.912 4.527 -0.004 0.000 0.374 110 F C 1.607 177.474 175.800 0.113 0.000 1.104 110 F CA 1.878 59.965 58.000 0.145 0.000 1.296 110 F CB -0.185 38.929 39.000 0.190 0.000 1.085 110 F HN 0.410 nan 8.300 nan 0.000 0.584 111 G N 0.931 109.888 108.800 0.261 0.000 2.217 111 G HA2 -0.133 3.825 3.960 -0.003 0.000 0.246 111 G HA3 -0.133 3.825 3.960 -0.003 0.000 0.246 111 G C 0.315 175.276 174.900 0.101 0.000 0.990 111 G CA -0.236 44.957 45.100 0.156 0.000 0.627 111 G HN 1.097 nan 8.290 nan 0.000 0.522 112 A N 0.441 123.315 122.820 0.089 0.000 2.445 112 A HA 0.547 4.865 4.320 -0.003 0.000 0.242 112 A C 0.645 178.256 177.584 0.044 0.000 1.075 112 A CA 0.845 52.913 52.037 0.052 0.000 0.777 112 A CB 0.270 19.290 19.000 0.033 0.000 1.013 112 A HN 0.786 nan 8.150 nan 0.000 0.493 113 E N 0.741 120.959 120.200 0.030 0.000 2.418 113 E HA 0.066 4.414 4.350 -0.003 0.000 0.261 113 E C -0.506 176.110 176.600 0.026 0.000 1.070 113 E CA 0.367 56.783 56.400 0.026 0.000 0.931 113 E CB 0.165 29.875 29.700 0.017 0.000 0.954 113 E HN 0.662 nan 8.360 nan 0.000 0.439 114 D N 2.516 122.931 120.400 0.026 0.000 3.012 114 D HA -0.209 4.429 4.640 -0.003 0.000 0.222 114 D C -0.582 175.734 176.300 0.027 0.000 1.167 114 D CA 1.337 55.351 54.000 0.024 0.000 0.854 114 D CB -1.139 39.673 40.800 0.020 0.000 1.107 114 D HN 0.708 nan 8.370 nan 0.000 0.421 115 D N -2.444 117.977 120.400 0.036 0.000 2.811 115 D HA -0.209 4.430 4.640 -0.003 0.000 0.231 115 D C 0.447 176.761 176.300 0.025 0.000 1.157 115 D CA 1.308 55.333 54.000 0.041 0.000 0.716 115 D CB -1.454 39.371 40.800 0.042 0.000 1.077 115 D HN 0.693 nan 8.370 nan 0.000 0.428 116 A N 0.115 122.947 122.820 0.020 0.000 2.524 116 A HA 0.262 4.580 4.320 -0.003 0.000 0.250 116 A C 1.334 178.911 177.584 -0.011 0.000 1.078 116 A CA 0.452 52.496 52.037 0.011 0.000 0.761 116 A CB 0.347 19.358 19.000 0.018 0.000 1.012 116 A HN 0.186 nan 8.150 nan 0.000 0.500 117 M N 1.874 121.461 119.600 -0.021 0.000 2.289 117 M HA 0.073 4.552 4.480 -0.003 0.000 0.335 117 M C 0.682 176.963 176.300 -0.031 0.000 0.961 117 M CA 0.356 55.617 55.300 -0.064 0.000 1.018 117 M CB -0.497 32.052 32.600 -0.085 0.000 1.678 117 M HN 0.814 nan 8.290 nan 0.000 0.589 118 T N -1.085 113.476 114.554 0.012 0.000 2.910 118 T HA 0.341 4.689 4.350 -0.003 0.000 0.293 118 T C -0.592 174.163 174.700 0.091 0.000 1.015 118 T CA -0.363 61.768 62.100 0.053 0.000 1.094 118 T CB 1.441 70.342 68.868 0.055 0.000 0.968 118 T HN 0.181 nan 8.240 nan 0.000 0.521 119 Y N 1.794 122.107 120.300 0.020 0.000 2.336 119 Y HA 0.341 4.888 4.550 -0.004 0.000 0.335 119 Y C 0.941 176.906 175.900 0.109 0.000 1.046 119 Y CA -0.358 57.765 58.100 0.038 0.000 1.198 119 Y CB 0.930 39.383 38.460 -0.011 0.000 1.182 119 Y HN 0.996 nan 8.280 nan 0.000 0.502 120 H N 4.057 122.668 119.070 -0.765 0.000 2.373 120 H HA 0.283 4.838 4.556 -0.003 0.000 0.290 120 H C -0.166 174.746 175.328 -0.694 0.000 0.989 120 H CA 0.906 56.663 56.048 -0.485 0.000 1.250 120 H CB 0.453 30.062 29.762 -0.256 0.000 1.477 120 H HN 0.713 nan 8.280 nan 0.000 0.551 121 c N -1.644 116.376 118.600 -0.966 0.000 3.284 121 c HA 0.743 5.311 4.570 -0.003 0.000 0.348 121 c C -0.931 172.994 174.090 -0.274 0.000 1.448 121 c CA -0.564 55.423 56.329 -0.571 0.000 1.223 121 c CB 1.398 43.679 42.510 -0.381 0.000 1.588 121 c HN 0.405 nan 8.230 nan 0.000 0.451 122 T N 1.609 116.167 114.554 0.006 0.000 2.876 122 T HA 0.690 5.038 4.350 -0.003 0.000 0.289 122 T C -0.215 174.542 174.700 0.095 0.000 1.014 122 T CA -0.284 61.893 62.100 0.127 0.000 0.986 122 T CB 1.221 70.246 68.868 0.261 0.000 1.021 122 T HN 0.962 nan 8.240 nan 0.000 0.458 123 I N -0.797 119.836 120.570 0.105 0.000 2.793 123 I HA 0.766 4.934 4.170 -0.003 0.000 0.313 123 I C -0.095 176.079 176.117 0.094 0.000 0.998 123 I CA -0.731 60.615 61.300 0.076 0.000 1.140 123 I CB 1.831 39.847 38.000 0.027 0.000 1.327 123 I HN 0.412 nan 8.210 nan 0.000 0.491 124 S N 3.621 119.358 115.700 0.062 0.000 2.143 124 S HA 0.368 4.836 4.470 -0.003 0.000 0.188 124 S C -2.413 172.098 174.600 -0.148 0.000 1.431 124 S CA -0.909 57.264 58.200 -0.045 0.000 1.253 124 S CB -0.119 63.172 63.200 0.152 0.000 1.137 124 S HN 0.573 nan 8.310 nan 0.000 0.457 125 P HA 0.378 nan 4.420 nan 0.000 0.282 125 P C -0.497 176.714 177.300 -0.148 0.000 1.249 125 P CA -0.497 62.529 63.100 -0.123 0.000 0.806 125 P CB 1.043 32.694 31.700 -0.081 0.000 0.984 126 I N 2.528 123.038 120.570 -0.099 0.000 2.395 126 I HA 0.045 4.213 4.170 -0.003 0.000 0.289 126 I C 1.578 177.692 176.117 -0.004 0.000 1.023 126 I CA -0.314 60.962 61.300 -0.040 0.000 1.350 126 I CB 1.467 39.459 38.000 -0.013 0.000 1.409 126 I HN 0.194 nan 8.210 nan 0.000 0.507 127 V N 2.251 122.174 119.914 0.016 0.000 3.528 127 V HA 0.685 4.803 4.120 -0.003 0.000 0.294 127 V C 0.509 176.633 176.094 0.051 0.000 1.404 127 V CA 0.324 62.632 62.300 0.015 0.000 1.065 127 V CB -0.216 31.596 31.823 -0.018 0.000 0.904 127 V HN 0.939 nan 8.190 nan 0.000 0.435 128 G N -0.320 108.545 108.800 0.107 0.000 2.336 128 G HA2 0.254 4.212 3.960 -0.003 0.000 0.300 128 G HA3 0.254 4.212 3.960 -0.003 0.000 0.300 128 G C -1.560 173.434 174.900 0.156 0.000 1.375 128 G CA -0.975 44.195 45.100 0.117 0.000 0.885 128 G HN 0.146 nan 8.290 nan 0.000 0.599 129 K N -0.095 120.347 120.400 0.070 0.000 2.185 129 K HA 0.679 4.997 4.320 -0.003 0.000 0.271 129 K C 0.622 177.202 176.600 -0.034 0.000 1.013 129 K CA 0.297 56.544 56.287 -0.066 0.000 0.943 129 K CB 1.532 33.955 32.500 -0.129 0.000 0.998 129 K HN 0.789 nan 8.250 nan 0.000 0.468 130 A N 1.783 124.566 122.820 -0.061 0.000 3.791 130 A HA 0.581 4.899 4.320 -0.003 0.000 0.159 130 A C -0.348 177.222 177.584 -0.023 0.000 1.359 130 A CA -0.335 51.702 52.037 0.000 0.000 0.899 130 A CB 0.552 19.585 19.000 0.054 0.000 1.642 130 A HN 0.637 nan 8.150 nan 0.000 0.612 131 S N 0.000 115.702 115.700 0.003 0.000 2.498 131 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 131 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 131 S CB 0.000 63.202 63.200 0.004 0.000 0.593 131 S HN 0.000 nan 8.310 nan 0.000 0.517